PubChemLite - Deoxypodophyllotoxin (C22H22O7)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]3[C@@H](CC4=CC5=C(C=C24)OCO5)COC3=O

InChI

InChI=1S/C22H22O7/c1-24-17-6-12(7-18(25-2)21(17)26-3)19-14-8-16-15(28-10-29-16)5-11(14)4-13-9-27-22(23)20(13)19/h5-8,13,19-20H,4,9-10H2,1-3H3/t13-,19+,20-/m0/s1

InChIKey

ZGLXUQQMLLIKAN-SVIJTADQSA-N

Compound name

(5R,5aR,8aR)-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	399.14385	189.4
[M+Na]+	421.12579	198.0
[M-H]-	397.12929	201.2
[M+NH4]+	416.17039	203.3
[M+K]+	437.09973	198.4
[M+H-H2O]+	381.13383	184.4
[M+HCOO]-	443.13477	204.2
[M+CH3COO]-	457.15042	200.9
[M+Na-2H]-	419.11124	190.0
[M]+	398.13602	197.2
[M]-	398.13712	197.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.14385

189.4

[M+Na]+

421.12579

198.0

[M-H]-

397.12929

201.2

[M+NH4]+

416.17039

203.3

[M+K]+

437.09973

198.4

[M+H-H2O]+

381.13383

184.4

[M+HCOO]-

443.13477

204.2

[M+CH3COO]-

457.15042

200.9

[M+Na-2H]-

419.11124

190.0

[M]+

398.13602

197.2

[M]-

398.13712

197.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Deoxypodophyllotoxin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe